MMsINC Database Search


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MMsINC code: MMs01744994

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OCC(=O)N)cc2

InChI:

InChI=1/C18H14ClNO4/c1-10-17(11-2-4-12(19)5-3-11)18(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.567 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -5.62867	SlogP: 3.2104	Reactive groups: 1

Topological Properties
Globularity: 0.0272384	Sterimol/B1: 2.43614	Sterimol/B2: 2.82284	Sterimol/B3: 3.77612
Sterimol/B4: 6.40832	Sterimol/L: 19.8749

Surface and Volume Properties
Accessible surface: 578.478	Positive charged surface: 299.816	Negative charged surface: 278.661	Volume: 302.5
Hydrophobic surface: 425.77	Hydrophilic surface: 152.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.